2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C29H36F3N3O5 — CID 24863224

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CN4CCOCC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C29H36F3N3O5/c1-18(2)35(27(36)21-6-4-19(3)5-7-21)25-9-8-22(15-23(25)28(37)38)40-26-24(29(30,31)32)14-20(16-33-26)17-34-10-12-39-13-11-34/h8-9,14-16,18-19,21H,4-7,10-13,17H2,1-3H3,(H,37,38)
InChIKeyKEYISOXGCRRJBO-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.99
Rot. Bonds8

About 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 24863224) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID24863224
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CN4CCOCC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C29H36F3N3O5/c1-18(2)35(27(36)21-6-4-19(3)5-7-21)25-9-8-22(15-23(25)28(37)38)40-26-24(29(30,31)32)14-20(16-33-26)17-34-10-12-39-13-11-34/h8-9,14-16,18-19,21H,4-7,10-13,17H2,1-3H3,(H,37,38)
InChIKeyKEYISOXGCRRJBO-UHFFFAOYSA-N
XLogP5.99
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-4-pyridyl]oxy]benzoic acid
CID 49772599
4-fluoro-2-[[(1S)-2-methoxy-1-methyl-ethyl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 58115755
4-Fluoro-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 59569091
(R)-2-acetamido-5-(3-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenoxy)benzoic acid
CID 44579650
pyridin-3-ylmethyl N-[[4-[[5-methoxy-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 156781185
1-(Cyclohexylmethyl)-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 71712748
1-[(4-Methylcyclohexyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridyl]oxy]quinazolin-4-one
CID 73356636
2-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(2-methylquinolin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 76321725
(2R)-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 177646266
5-[[5-Acetyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24862979
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-morpholino-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24863050

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 24863224) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(CN4CCOCC4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is KEYISOXGCRRJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c1-18(2)35(27(36)21-6-4-19(3)5-7-21)25-9-8-22(15-23(25)28(37)38)40-26-24(29(30,31)32)14-20(16-33-26)17-34-10-12-39-13-11-34/h8-9,14-16,18-19,21H,4-7,10-13,17H2,1-3H3,(H,37,38).
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 563.62 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 24863224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).